2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid

C30H26F3N3O6 — CID 139198755

IUPAC2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-].O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O
InChIInChI=1S/C17H18FN3O3.C13H8F2O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h7-10,19H,1-6H2,(H,23,24);1-6,16H,(H,17,18)
InChIKeyNZGKXPLVNCEAPT-UHFFFAOYSA-N
MW581.55 g/mol
LogP2.96
Rot. Bonds5

About 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid

2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid (PubChem CID 139198755) has the molecular formula C30H26F3N3O6 and a molecular weight of 581.55 g/mol. Its IUPAC name is 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
PubChem CID139198755
Molecular FormulaC30H26F3N3O6
Molecular Weight581.55 g/mol
Exact Mass581.18
IUPAC Name2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-].O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O
InChIInChI=1S/C17H18FN3O3.C13H8F2O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h7-10,19H,1-6H2,(H,23,24);1-6,16H,(H,17,18)
InChIKeyNZGKXPLVNCEAPT-UHFFFAOYSA-N
XLogP2.96
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.55
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
CID 139205070
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
1-cyclopropyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15724453
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid (CID 139198755) is 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid is O=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-].O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O.
What is the InChIKey of 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?
The InChIKey is NZGKXPLVNCEAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3.C13H8F2O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h7-10,19H,1-6H2,(H,23,24);1-6,16H,(H,17,18).
What are the key properties of 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?
2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid has a molecular weight of 581.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 139198755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).